NPs Basic Information
|
Name |
3β-hydroxy-β-acorenol
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-8-en-2-ol
|
|
| SMILES |
CC1=CCC2(CC1)C(C)C(O)CC2C(C)(C)O
|
|
| InChI |
InChI=1S/C15H26O2/c1-10-5-7-15(8-6-10)11(2)12(16)9-13(15)14(3,4)17/h5,11-13,16-17H,6-9H2,1-4H3/t11-,12-,13+,15?/m1/s1
|
|
| InChIKey |
DAAXYWYGVVILBO-DPORPMIOSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 238.37 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.346 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.363 |
| 30% Bioavailability (F30%): | 0.041 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.889 | Plasma Protein Binding (PPB): | 85.94% |
| Volume Distribution (VD): | 0.974 | Fu: | 20.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.193 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.807 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.53 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.148 |
| CYP3A4-inhibitor: | 0.056 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 9.928 | Half-life (T1/2): | 0.253 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.211 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.103 |
| Skin Sensitization: | 0.035 | Carcinogencity: | 0.406 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.444 |
| Respiratory Toxicity: | 0.038 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC004620 |  |
0.500 | D07QKN |  |
0.283 | ||
| ENC004827 |  |
0.429 | D04CSZ |  |
0.233 | ||
| ENC004225 |  |
0.415 | D04SFH |  |
0.228 | ||
| ENC000786 |  |
0.410 | D0T2PL |  |
0.221 | ||
| ENC002392 |  |
0.410 | D0N1TP |  |
0.221 | ||
| ENC004616 |  |
0.406 | D05BTM |  |
0.221 | ||
| ENC002248 |  |
0.385 | D02VPX |  |
0.214 | ||
| ENC004617 |  |
0.385 | D02ZGI |  |
0.210 | ||
| ENC000860 |  |
0.379 | D0Z1FX |  |
0.209 | ||
| ENC000511 |  |
0.370 | D0P0HT |  |
0.206 | ||